mp-27377/K4Zr5O12/harm

Harmonic properties

../../_images/fig_bandos_pr12061.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16135.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12061.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211763.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times20443.png

(a) Computation time